N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 859798
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n12c(nc(c1)CNC(=O)c1c3c([nH]c(=O)c1)cccc3)ccc(c2)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H16N4O2/c1-12-6-7-17-21-13(11-23(17)10-12)9-20-19(25)15-8-18(24)22-16-5-3-2-4-14(15)16/h2-8,10-11H,9H2,1H3,(H,20,25)(H,22,24)
• InChIKey: GTXPTIGCFINKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.364728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8726365
• LogD (pH = 7.4): 1.5833789
• Log P: 1.610633
• 摩尔折射率: 97.0073 cm^3
• 极化性: 35.348732 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.98
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3